Compound Detail
CHEMBL5178741
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Basic Information
| ChEMBL ID | CHEMBL5178741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBJRTNJBCUCSST-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
1.93
ALogP
6
HBA
3
HBD
103.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 9.03 | 8.91 | 0.9 | 2 |
| DLD-1 CHEMBL614285 | IC50 | 7.36 | 7.36 | 43.8 | 1 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 7.17 | 6.1 | 68.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 0.94 | nM | 9.03 | Inhibition of PARP-1 (unknown origin) | 36343904 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 1.61 | nM | 8.79 | Inhibition of PARP-1 (unknown origin) binding to DNA assessed as DNA trapping ac... | 36343904 |
| DLD-1 | IC50 | = | 43.84 | nM | 7.36 | Antiproliferative activity against human DLD-1 cells harbouring BRCA-2 mutant as... | 36343904 |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 68.0 | nM | 7.17 | Inhibition of PARP-2 (unknown origin) | 36343904 |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 9440.0 | nM | 5.03 | Inhibition of PARP-2 (unknown origin) binding to DNA assessed as DNA trapping ac... | 36343904 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36343904 | 10.1016/j.bmcl.2022.129046 | Poly [ADP-ribose] polymerase 1 | 3 |
| 36343904 | 10.1016/j.bmcl.2022.129046 | Poly [ADP-ribose] polymerase 2 | 2 |
| 36343904 | 10.1016/j.bmcl.2022.129046 | DLD-1 | 2 |
Data from ChEMBL 36 via Core Engine